PLs indicated by PCA as the most significant features in terms of discrimination between farmed and wild samples of S. aurata, identified by HILIC-ESI-FTMS/MS analysis of their lipid extracts in positive ion or negative ion mode
Experimental m/z
Adduct
Speciesa
Molecular formula
LPLs
520.3395
[M+H]+
LPC 0:0/18:2
[C26H51NO7P]+
522.3551
[M+H]+
LPC 0:0/18:1
[C26H53NO7P]+
568.3393
[M+H]+
LPC 0:0/22:6
[C30H51NO7P]+
570.3552
[M+H]+
LPC 0:0/22:5
[C30H53NO7P]+
524.2754
[M+Na]+
LPE 0:0/20:4
[C25H44NO7PNa]+
526.2933
[M+H]+
LPE 0:0/22:6
[C27H45NO7P]+
PEs and PCs
786.5080
[M-H]–
PE 18:2/22:6
PE 20:4/20:4
[C45H73NO8P]–
768.5547
[M-CH3]–
PC 18:1/18:2
[C43H79NO8P]–
770.5704
[M-CH3]–
PC 18:1/18:1
PC 18:0/18:2
[C43H81NO8P]–
814.5392
[M-CH3]–
PC 18:2/22:6
PC 20:4/20:4
[C47H77NO8P]–
816.5547
[M-CH3]–
PC 18:1/22:6
[C47H79NO8P]–
838.5392
[M-CH3]–
PC 22:6/20:4
[C49H77NO8P]–
Plasmenyl/plasmanyl-PLs
702.5437
[M+H]+
PE exhibiting ether bonds (PE P-)16:0/18:1
PE P-18:0/16:1
[C39H77NO7P]+
724.5276
[M+H]+
PE P-18:2/18:2
[C41H75NO7P]+
748.5278
[M+H]+
PE P-16:0/22:6
[C43H75NO7P]+
776.5583
[M+H]+
PE P-18:0/22:6
PE P-18:1/22:5
[C45H79NO7P]+
774.5428
[M-CH3]–
PC O-16:1_22:6
[C45H77NO7P]–
SMs
769.6214
[M-CH3]–
SM d16:1/24:1
SM d18:1/22:1
[C44H86N2O6P]–
783.6269
[M-CH3]–
SM d17:1/24:1
SM d18:1/23:1
[C45H90N2O6P]–
a The acyl chain composition is indicated by the number of carbon atoms in the acyl chain followed by a colon and the number of double bonds (e.g., C:D). The use of a separator _ means that the location of fatty acyl chains on the glycerol sn-positions is unknown
This work was supported by the following projects: PONa3_00395/1 “BIOSCIENZE & SALUTE (B&H)” of Italian Ministero per l’Istruzione, l’Università e la Ricerca (MIUR). Pietro Azzone is gratefully acknowledged for his help in running some experiments.
Author contribution
SG: Conceptualization, Investigation, Formal Analysis, Writing—original draft. CDC: Validation, Data curation, Writing—original draft. GV: Validation, Visualization, Data curation. AC: Writing—review & editing. IL: Validation, Writing—review & editing. TRIC: Funding acquisition, Writing—review & editing, Supervision. All authors read and approved the submitted version.
Conflicts of interest
The authors declare that have no conflicts of interest.
Ethical approval
Not applicable.
Consent to participate
Not applicable.
Consent to publication
Not applicable.
Availability of data and materials
Not applicable.
Funding
This work was supported by the project [PON Ricerca E Innovazione 2014-2020 – Azione IV.6 “Contratti di ricerca su tematiche Green”] – [PONa3_00395/1 “BIOSCIENZE & SALUTE (B&H)”] of Italian Ministero per l’Istruzione, l’Università e la Ricerca (MIUR), and through the research project [PRIN 2012TLC44W_003]. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript
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